The best solution would be to modify the Siesta program to directly generate appropriate text files for performing atomic population analysis. In addition to the cube file for Bader analysis, it would be useful to get output of a single file that contains the valence electron density grid, spin density grid, number of core electrons replaced by pseudopotential on each atom, the atomic coordinates, atomic numbers, net charge of the unit cell, and the number of periodic lattice vectors. For periodic directions, the density grid should be commensurate with the lattice vector along that direction. A file containing this information would allow Siesta users to run a program to compute Density Derived Electrostatic and Chemical (DDEC) net atomic charges, atomic dipoles and quadrupoles, atomic spin moments, and effective bond orders. This should be set up so that a keyword can be placed in the Siesta input file to direct the Siesta program to output the file at the end of a calculation before the program terminates. If one of the Siesta developers is interested in programming this capability, please contact me directly ([email protected]) and I can assist with specifying file format requirements and analyzing test runs.
Tom On Sat, Feb 8, 2014 at 1:40 AM, E. Abdoli <[email protected]> wrote: > Dear All > How can convert charge density and bader population files in the gird > format to the cube format for non-orthonormal bravais lattice vectors > (for example Graphene with honeycomb or hexagonal structure)? > Note: grid2cube program can convert grid to cube format only for > orthonormal bravais lattice vectors. > > > Abdoli >
